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[ CAS No. 380430-67-1 ] {[proInfo.proName]}

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Chemical Structure| 380430-67-1
Chemical Structure| 380430-67-1
Structure of 380430-67-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 380430-67-1 ]

CAS No. :380430-67-1 MDL No. :MFCD03411944
Formula : C9H13BO5 Boiling Point : -
Linear Structure Formula :- InChI Key :PBJYOPCURLYSAG-UHFFFAOYSA-N
M.W : 212.01 Pubchem ID :2773583
Synonyms :

Calculated chemistry of [ 380430-67-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.74
TPSA : 68.15 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.74
Log Po/w (WLOGP) : -0.61
Log Po/w (MLOGP) : -0.5
Log Po/w (SILICOS-IT) : -0.69
Consensus Log Po/w : -0.21

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.65
Solubility : 4.72 mg/ml ; 0.0223 mol/l
Class : Very soluble
Log S (Ali) : -1.75
Solubility : 3.77 mg/ml ; 0.0178 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.68
Solubility : 4.44 mg/ml ; 0.0209 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 380430-67-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 380430-67-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 380430-67-1 ]
  • Downstream synthetic route of [ 380430-67-1 ]

[ 380430-67-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 621-23-8 ]
  • [ 121-43-7 ]
  • [ 380430-67-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 6, p. 1016 - 1030
  • 2
  • [ 121-43-7 ]
  • [ 135-77-3 ]
  • [ 380430-67-1 ]
Reference: [1] Synthetic Communications, 2009, vol. 39, # 20, p. 3693 - 3709
  • 3
  • [ 135-77-3 ]
  • [ 380430-67-1 ]
Reference: [1] Patent: WO2014/4902, 2014, A2, . Location in patent: Sheet 29
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